A Density Functional Study of the Gold Cages Mau16 (M=Si, Ge, And
ISSN: 0256-307X 中国物理快报 Chinese Physics Letters Volume 30 Number 7 July 2013 A Series Journal of the Chinese Physical Society Distributed by IOP Publishing Online: http://iopscience.iop.org/0256-307X http://cpl.iphy.ac.cn C HINESE P HYSICAL S OCIET Y Institute of Physics PUBLISHING CHIN. PHYS. LETT. Vol. 30, No. 7 (2013) 077102 * A Density Functional Study of the Gold Cages MAu16 (M = Si, Ge, and Sn) TANG Chun-Mei(/Sr)**, ZHU Wei-Hua(Á¥u), ZHANG Ai-Mei(张Or), ZHANG Kai-Xiao(张m骁), LIU Ming-Yi(4²熠) College of Science, Hohai University, Nanjing 210098 (Received 20 March 2013) Relativistic density functional calculations are performed to explore the promise of MAu16(M=Si, Ge, and Sn) clusters as magic clusters and building blocks in developing cluster-assembled materials. C1 and Cs, two isomers of SiAu16, GeAu16 and SnAu16 with M (Ge or Sn) at the center of the cage, named, respectively, as SiAu16–C1, SiAu16–Cs, GeAu16-center, and SnAu16-center, are calculated to be the most stable. The Au–M bond should have both ionic and covalent characteristics. Their static linear polarizabilities and first-order hyperpolarizabilities are found to be sensitive to the delocalization of the valence electrons of the M atom, as well as their structures and shapes. PACS: 71.20.Be, 31.15.xw, 36.40.Cg DOI: 10.1088/0256-307X/30/7/077102 − Au16 is a hollow cage with a slightly distorted sets including d polarization functions (DNP) that are ** tetrahedral (Td) symmetry, and has a sufficiently large comparable to Gaussian 6-31G basis sets.
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